3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C25H25ClN4O3S2 — CID 100753398

About 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100753398) has the molecular formula C25H25ClN4O3S2 and a molecular weight of 529.09 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100753398
• Molecular Formula: C25H25ClN4O3S2
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.11
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C25H25ClN4O3S2/c1-28-12-14-29(15-13-28)21-8-6-20(7-9-21)27-35(32,33)22-10-11-23-24(16-22)34-25(31)30(23)17-18-2-4-19(26)5-3-18/h2-11,16,27H,12-15,17H2,1H3
• InChIKey: CRIPWJJGDZYDON-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100753398) is 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccc(Cl)cc3)cc2)CC1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is CRIPWJJGDZYDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S2/c1-28-12-14-29(15-13-28)21-8-6-20(7-9-21)27-35(32,33)22-10-11-23-24(16-22)34-25(31)30(23)17-18-2-4-19(26)5-3-18/h2-11,16,27H,12-15,17H2,1H3.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 529.09 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100753398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).